{"id":456,"date":"2020-06-05T08:05:56","date_gmt":"2020-06-05T06:05:56","guid":{"rendered":"https:\/\/us.edu.pl\/instytut\/ich\/?page_id=456"},"modified":"2023-09-20T10:12:07","modified_gmt":"2023-09-20T08:12:07","slug":"zastosowania-metod-chemii-obliczeniowej","status":"publish","type":"page","link":"https:\/\/us.edu.pl\/instytut\/ich\/dzialalnosc-naukowa\/zespoly-badawcze\/zastosowania-metod-chemii-obliczeniowej\/","title":{"rendered":"Zastosowania Metod Chemii Obliczeniowej"},"content":{"rendered":"<p>[vc_row][vc_column][vc_column_text][\/vc_column_text][\/vc_column][\/vc_row][vc_row][vc_column]\r\n                <div class=\"text-modules\">\r\n                    <div class=\"container\">\r\n                        <h3 class=\"page-title text__title\">Zastosowania Metod Chemii Obliczeniowej<\/h3>\r\n                        <div class=\"text-modules__content\"><\/p>\n<p>Lider zespo\u0142u: <a href=\"https:\/\/ab.us.edu.pl\/emp?id=15532\">dr hab. Piotr Lodowski, prof. U\u015a<\/a> (<a href=\"https:\/\/www.scopus.com\/authid\/detail.uri?authorId=6507952774\" target=\"_blank\" rel=\"noopener noreferrer\">Scopus<\/a>, <a href=\"https:\/\/orcid.org\/0000-0002-5791-9208\" target=\"_blank\" rel=\"noopener noreferrer\">ORCID<\/a>)<\/p>\n<p>Sk\u0142ad zespo\u0142u: <a href=\"https:\/\/us.edu.pl\/instytut\/ich\/dzialalnosc-naukowa\/zespoly-badawcze\/zespol-zastosowania-metod-chemii-obliczeniowej\/maria-jaworska\/\">prof. dr hab. Maria Jaworska<\/a><\/p>\n<hr \/>\n<p>Tematyka bada\u0144 zespo\u0142u:<\/p>\n<p>Zastosowanie metod teoretycznych do wyznaczania w\u0142a\u015bciwo\u015bci kompleks\u00f3w metali przej\u015bciowych. Struktura elektronowa, geometria i w\u0142a\u015bciwo\u015bci kompleks\u00f3w bionieorganicznych. Obliczenia dla modeli enzym\u00f3w zawieraj\u0105cych metale przej\u015bciowe. Kompleksy metali z tlenkiem azotu i tlenkiem w\u0119gla. Wyznaczanie metodami teoretycznymi widm elektronowych. Badanie metodami teoretycznymi modeli pochodnych witaminy B<sub>12<\/sub>. Kompleksy metali z porfirynami. Badanie metodami kwantowochemicznymi modeli enzym\u00f3w dehydrogenazy tlenku w\u0119gla. Wyznaczanie energii i struktury stan\u00f3w wzbudzonych zwi\u0105zk\u00f3w metaloorganicznych i organicznych w celu interpretacji ich fotofizyki i fotochemii.<\/p>\n<hr \/>\n<p>Wybrane publikacje:<\/p>\n<ul>\n<li>Kurpanik, A., Matussek, M., Lodowski, P., Szafraniec-Gorol, G., Krompiec, M., Krompiec, S. Diels-Alder Cycloaddition to the Bay Region of Perylene and Its Derivatives as an Attractive Strategy for PAH Core Expansion: Theoretical and Practical Aspects (2020) Molecules (Basel, Switzerland), 25 (22), . DOI: 10.3390\/molecules25225373<\/li>\n<li>Kurpanik, A., Matussek, M., Szafraniec-Gorol, G., Filapek, M., Lodowski, P., Marcol-Szumilas, B., Ignasiak, W., Ma\u0142ecki, J.G., Machura, B., Ma\u0142ecka, M., Danikiewicz, W., Pawlus, S., Krompiec, S. APEX Strategy Represented by Diels\u2013Alder Cycloadditions\u2014New Opportunities for the Syntheses of Functionalised PAHs (2020) Chemistry &#8211; A European Journal, 26 (53), pp. 12150-12157. DOI: 10.1002\/chem.202001327<\/li>\n<li>Grzybowska, K., Grzybowski, A., Knapik-Kowalczuk, J., Chmiel, K., Woyna-Orlewicz, K., Szafraniec-Szcz\u0229sny, J., Antosik-Rog\u00f3\u017c, A., Jachowicz, R., Kowalska-Szojda, K., Lodowski, P., Paluch, M. Molecular Dynamics and Physical Stability of Ibuprofen in Binary Mixtures with an Acetylated Derivative of Maltose (2020) Molecular Pharmaceutics, 17 (8), pp. 3087-3105. DOI: 10.1021\/acs.molpharmaceut.0c00517<\/li>\n<li>Toda, M.J., Mamun, A.A., Lodowski, P., Kozlowski, P.M. Why is CarH photolytically active in comparison to other B12-dependent enzymes? (2020) Journal of Photochemistry and Photobiology B: Biology, 209, art. no. 111919, . DOI: 10.1016\/j.jphotobiol.2020.111919<\/li>\n<li>Ghosh, A.P., Lodowski, P., Bazarganpour, A., Leks, M., Kozlowski, P.M.<\/li>\n<li>Aerobic photolysis of methylcobalamin: Structural and electronic properties of the Cbl-O-O-CH3 intermediate (2020) Dalton Transactions, 49 (13), pp. 4114-4124. DOI: 10.1039\/c9dt03740c<\/li>\n<li>Szczepa\u0144ska, M., Lodowski, P., Jaworska, M. Electronic excited states and luminescence properties of palladium(II)corrin complex (2020) Journal of Photochemistry and Photobiology A: Chemistry, 389, art. no. 112226, . DOI: 10.1016\/j.jphotochem.2019.112226<\/li>\n<li>Ghosh, A.P., Lodowski, P., Chmielowska, A., Jaworska, M., Kozlowski, P.M. Elucidating the mechanism of cob(I)alamin mediated methylation reactions by alkyl halides: SN2 or radical mechanism? (2019) Journal of Catalysis, 376, pp. 32-43. DOI: 10.1016\/j.jcat.2019.06.036<\/li>\n<li>Toda, M.J., Lodowski, P., Mamun, A.A., Jaworska, M., Kozlowski, P.M. Photolytic properties of the biologically active forms of vitamin B12 (2019) Coordination Chemistry Reviews, 385, pp. 20-43. DOI: 10.1016\/j.ccr.2018.12.017<\/li>\n<li>Mamun, A.A., Toda, M.J., Lodowski, P., Kozlowski, P.M. Photolytic Cleavage of Co-C Bond in Coenzyme B 12 -Dependent Glutamate Mutase (2019) Journal of Physical Chemistry B, 123 (12), pp. 2585-2598. DOI: 10.1021\/acs.jpcb.8b07547<\/li>\n<li>Ghosh, A.P., Mamun, A.A., Lodowski, P., Jaworska, M., Kozlowski, P.M. Mechanism of the photo-induced activation of Co\u2013C bond in methylcobalamin-dependent methionine synthase (2018) Journal of Photochemistry and Photobiology B: Biology, 189, pp. 306- DOI: 10.1016\/j.jphotobiol.2018.09.015<\/li>\n<li>Klemens, T., \u015awitlicka, A., Szlapa-Kula, A., Krompiec, S., Lodowski, P., Chrobok, A., Godlewska, M., Kotowicz, S., Siwy, M., Bednarczyk, K., Libera, M., Ma\u0107kowski, S., P\u0119dzi\u0144ski, T., Schab-Balcerzak, E., Machura, B. Experimental and computational exploration of photophysical and electroluminescent properties of modified 2,2\u2032:6\u2032,2\u2033-terpyridine, 2,6-di(thiazol-2-yl)pyridine and 2,6-di(pyrazin-2-yl)pyridine ligands and their Re(I) complexes (2018) Applied Organometallic Chemistry, 32 (12), art. no. e4611, . DOI: 10.1002\/aoc.4611<\/li>\n<li>Wiley, T.E., Miller, N.A., Miller, W.R., Sofferman, D.L., Lodowski, P., Toda, M.J., Jaworska, M., Kozlowski, P.M., Sension, R.J. Off to the Races: Comparison of Excited State Dynamics in Vitamin B12 Derivatives Hydroxocobalamin and Aquocobalamin (2018) Journal of Physical Chemistry A, 122 (33), pp. 6693-6703. DOI: 10.1021\/acs.jpca.8b06103<\/li>\n<li>Mamun, A.A., Toda, M.J., Lodowski, P., Jaworska, M., Kozlowski, P.M. Mechanism of Light Induced Radical Pair Formation in Coenzyme B12-Dependent Ethanolamine Ammonia-Lyase (2018) ACS Catalysis, 8 (8), pp. 7164-7178. DOI: 10.1021\/acscatal.8b00120<\/li>\n<li>Lodowski, P., Toda, M.J., Ciura, K., Jaworska, M., Kozlowski, P.M. Photolytic Properties of Antivitamins B12 (2018) Inorganic Chemistry, 57 (13), pp. 7838-7850. DOI: 10.1021\/acs.inorgchem.8b00956<\/li>\n<li>Lodowski, P., Ma\u015blankiewicz, M.J., Jaworska, M., \u017bur, L., Pisarski, W.A. Electronic spectra and fluorescence of dithiinodiquinoline compounds. An experimental and theoretical study (2018) Journal of Luminescence, 197, pp. 7-17. DOI: 10.1016\/j.jlumin.2017.12.059<\/li>\n<li>Marczak, W., Varfolomeev, M.A., Rakipov, I.T., Lodowski, P., Kowalska-Szojda, K., \u0141\u0229z\u0300niak, M., Alm\u00e1sy, L., Len, A. Molecular Aggregation in Binary Mixtures of Pyrrolidine, N-Methylpyrrolidine, Piperidine, and N-Methylpiperidine with Water: Thermodynamic, SANS, and Theoretical Studies (2017) Journal of Physical Chemistry B, 121 (14), pp. 3070-3086. DOI: 10.1021\/acs.jpcb.6b10262<\/li>\n<li>Lodowski, P., Ciura, K., Toda, M.J., Jaworska, M., Kozlowski, P.M. Photodissociation of ethylphenylcobalamin antivitamin B12 (2017) Physical Chemistry Chemical Physics, 19 (45), pp. 30310-30315. DOI: 10.1039\/c7cp06589b<\/li>\n<li>Andruni\u00f3w, T., Lodowski, P., Garabato, B.D., Jaworska, M., Kozlowski, P.M. The role of spin-orbit coupling in the photolysis of methylcobalamin (2016) Journal of Chemical Physics, 144 (12), art. no. 124305. DOI: 10.1063\/1.4943184<\/li>\n<li>Wojnarowska, Z., Knapik, J., Rams-Baron, M., Jedrzejowska, A., Paczkowska, M., Krause, A., Cielecka-Piontek, J., Jaworska, M., Lodowski, P., Paluch, M.Amorphous Protic Ionic Systems as Promising Active Pharmaceutical Ingredients: The Case of the Sumatriptan Succinate Drug (2016) Molecular Pharmaceutics, 13 (3), pp. 1111-1122. DOI: 10.1021\/acs.molpharmaceut.5b00911<\/li>\n<li>Wiley, T.E., Miller, W.R., Miller, N.A., Sension, R.J., Lodowski, P., Jaworska, M., Kozlowski, P.M. Photostability of Hydroxocobalamin: Ultrafast Excited State Dynamics and Computational Studies (2016) Journal of Physical Chemistry Letters, 7 (1), pp. 143-147. DOI: 10.1021\/acs.jpclett.5b02333<\/li>\n<li>Garabato, B.D., Lodowski, P., Jaworska, M., Kozlowski, P.M. Mechanism of Co-C photodissociation in adenosylcobalamin (2016) Physical Chemistry Chemical Physics, 18 (28), pp. 19070-19082. DOI: 10.1039\/c6cp02136k<\/li>\n<li>Kozlowski, P.M., Garabato, B.D., Lodowski, P., Jaworska, M. Photolytic properties of cobalamins: A theoretical perspective (2016) Dalton Transactions, 45 (11), pp. 4457-4470. DOI: 10.1039\/c5dt04286k<\/li>\n<li>Garabato, B.D., Kumar, N., Lodowski, P., Jaworska, M., Kozlowski, P.M. Electronically excited states of cob(II)alamin: Insights from CASSCF\/XMCQDPT2 and TD-DFT calculations (2016) Physical Chemistry Chemical Physics, 18 (6), pp. 4513-4526. DOI: 10.1039\/c5cp06439b<\/li>\n<li>Klemens, T., \u015awitlicka-Olszewska, A., Machura, B., Grucela, M., Schab-Balcerzak, E., Smolarek, K., Mackowski, S., Szlapa, A., Kula, S., Krompiec, S., Lodowski, P., Chrobok, A. Rhenium(i) terpyridine complexes-synthesis, photophysical properties and application in organic light emitting devices (2016) Dalton Transactions, 45 (4), pp. 1746-1762. DOI: 10.1039\/c5dt04093k<\/li>\n<li>Klemens, T., \u015awitlicka-Olszewska, A., Machura, B., Grucela, M., Janeczek, H., Schab-Balcerzak, E., Szlapa, A., Kula, S., Krompiec, S., Smolarek, K., Kowalska, D., Mackowski, S., Erfurt, K., Lodowski, P. Synthesis, photophysical properties and application in organic light emitting devices of rhenium(i) carbonyls incorporating functionalized 2,2\u2032:6\u2032,2\u2032\u2032-terpyridines (2016) RSC Advances, 6 (61), pp. 56335-56352. DOI: 10.1039\/c6ra08981j<\/li>\n<li>Varfolomeev, M.A., Rakipov, I.T., Solomonov, B.N., Lodowski, P., Marczak, W. Positive and Negative Contributions in the Solvation Enthalpy due to Specific Interactions in Binary Mixtures of C1-C4 n -Alkanols and Chloroform with Butan-2-one(2015) Journal of Physical Chemistry B, 119 (25), pp. 8125-8134. DOI: 10.1021\/acs.jpcb.5b03811<\/li>\n<\/ul>\n<p>\n<\/div>\r\n                    <\/div>\r\n                <\/div>[\/vc_column][\/vc_row][vc_row][vc_column][vc_column_text][\/vc_column_text][\/vc_column][\/vc_row]<\/p>","protected":false},"excerpt":{"rendered":"<p>[vc_row][vc_column][vc_column_text][\/vc_column_text][\/vc_column][\/vc_row][vc_row][vc_column][\/vc_column][\/vc_row][vc_row][vc_column][vc_column_text][\/vc_column_text][\/vc_column][\/vc_row] [&#8230;]<\/p>\n<p><a class=\"btn btn-secondary understrap-read-more-link\" href=\"https:\/\/us.edu.pl\/instytut\/ich\/dzialalnosc-naukowa\/zespoly-badawcze\/zastosowania-metod-chemii-obliczeniowej\/\">Read More&#8230;<\/a><\/p>\n","protected":false},"author":99,"featured_media":0,"parent":126,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"_expiration-date-status":"","_expiration-date":0,"_expiration-date-type":"","_expiration-date-categories":[],"_expiration-date-options":[]},"acf":[],"_links":{"self":[{"href":"https:\/\/us.edu.pl\/instytut\/ich\/wp-json\/wp\/v2\/pages\/456"}],"collection":[{"href":"https:\/\/us.edu.pl\/instytut\/ich\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/us.edu.pl\/instytut\/ich\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/us.edu.pl\/instytut\/ich\/wp-json\/wp\/v2\/users\/99"}],"replies":[{"embeddable":true,"href":"https:\/\/us.edu.pl\/instytut\/ich\/wp-json\/wp\/v2\/comments?post=456"}],"version-history":[{"count":6,"href":"https:\/\/us.edu.pl\/instytut\/ich\/wp-json\/wp\/v2\/pages\/456\/revisions"}],"predecessor-version":[{"id":2533,"href":"https:\/\/us.edu.pl\/instytut\/ich\/wp-json\/wp\/v2\/pages\/456\/revisions\/2533"}],"up":[{"embeddable":true,"href":"https:\/\/us.edu.pl\/instytut\/ich\/wp-json\/wp\/v2\/pages\/126"}],"wp:attachment":[{"href":"https:\/\/us.edu.pl\/instytut\/ich\/wp-json\/wp\/v2\/media?parent=456"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}